A5051194186- X-ray Diffraction in Crystallography
- Phase Equilibria and Thermodynamics
- Spectroscopy and Quantum Chemical Studies
- Glass properties and applications
- High-pressure geophysics and materials
- Nuclear Physics and Applications
- Metallic Glasses and Amorphous Alloys
- Thermodynamic properties of mixtures
- Advanced Chemical Physics Studies
- Chemical and Physical Properties in Aqueous Solutions
- Chemical Thermodynamics and Molecular Structure
- Material Dynamics and Properties
- Phase-change materials and chalcogenides
- Quantum, superfluid, helium dynamics
- Nuclear materials and radiation effects
- X-ray Spectroscopy and Fluorescence Analysis
- Advancements in Battery Materials
- Inorganic Fluorides and Related Compounds
- Aluminum Alloys Composites Properties
- Advanced Battery Materials and Technologies
- Solid-state spectroscopy and crystallography
- Atomic and Subatomic Physics Research
- Advanced NMR Techniques and Applications
- Magnetic Properties of Alloys
- Luminescence Properties of Advanced Materials
Institute for Solid State Physics and Optics
2013-2024
HUN-REN Wigner Research Centre for Physics
2015-2024
Hungarian Academy of Sciences
2007-2018
Japan Synchrotron Radiation Research Institute
2011-2014
SPring-8
2012-2014
Oak Ridge National Laboratory
2005
Università della Svizzera italiana
2005
Controlling Li ion transport in glasses at atomic and molecular levels is key to realizing all‐solid‐state batteries, a promising technology for electric vehicles. In this context, 3 PS 4 glass, solid electrolyte candidate, exhibits dynamic coupling between the + cation mobility 3− anion libration, which commonly referred as paddlewheel effect. addition, it concerted diffusion effect (i.e., cation–cation interaction), regarded essence of high transport. However, correlation ions within glass...
In the realm of advanced anode materials for lithium-ion batteries, this study explores electrochemical performance a high-entropy oxide (HEO) with unique spinel structure. The equiatomic composition CrMnFeCoCu was synthesized and subjected to comprehensive characterization process, including X-ray diffraction microscopy techniques. multicomponent alloy exhibited multiphase structure, comprising two face-centered cubic (FCC) phases an phase. Upon oxidation, material transformed into minor...
Neutron and x-ray weighted total scattering structure factors of liquid carbon, silicon, germanium, tin tetrachlorides, CCl(4), SiCl(4), GeCl(4), SnCl(4), have been interpreted by means reverse Monte Carlo modeling. For each material the two sets diffraction data were modeled simultaneously, thus providing particle coordinates that consistent with experimental within errors. From these configurations, partial radial distribution functions, as well correlation functions characterizing mutual...
Abstract Ge 2 Sb Te 5 (GST) has demonstrated its outstanding importance among rapid phase‐change (PC) materials, being applied for optical and electrical data storage over three decades. The mechanism of nanosecond phase change in GST, which is vital application, long been disputed: various, quite diverse scenarios have proposed on the basis various experimental theoretical approaches. Nevertheless, one central question still remains unanswered: why amorphous GST stable at room temperature...
The evolution of the structure liquid water-methanol mixtures as a function temperature has been studied by molecular dynamics simulations, with focus on hydrogen bonding. combination OPLS-AA (all atom) potential model methanol and widely used SPC/E water provided excellent agreement measured X-ray diffraction data over range between 298 213 K, for molar fractions 0.2, 0.3 0.4. Hydrogen bonds (HB-s) have identified via combined geometric/energetic, well purely geometric definition. number...
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both weighted total scattering structure factors over entire composition range (at 12 different methanol concentrations (xM) from 10 100 mol%) temperatures ambient down freezing points mixtures. The new data may later be used as reference in future theoretical simulation studies. measured interpreted...
New X-ray and neutron diffraction experiments have been performed on ethanol–water mixtures as a function of decreasing temperature, so that such data are now available over the entire composition range. Extensive molecular dynamics simulations show all-atom interatomic potentials applied adequate for gaining insight into hydrogen-bonded network structure, well its changes cooling. Various tools exploited revealing details concerning hydrogen bonding, temperature ethanol concentration, like...
The hydrogen-bonded structure of methanol – water mixtures is investigated over the entire alcohol concentration range (from xMethanol = 0.1 to 1.0) at several temperatures, from 300 K down freezing point given mixture. Classical molecular dynamics simulations have been carried out, using all-atom OPLS-AA force field for and TIP4P/2005 model molecules. Simulation trajectories ('particle configurations') obtained analyzed, in order characterize network mixtures. temperature dependence average...
Aerodynamic levitation of a multicomponent 17 wt% Si glass formed by rapid quenching the melt phase was studied high resolution x-ray diffraction (XRD) and reverse Monte Carlo (RMC) modelling. The main local atomic order features comprised interactions between Si, Fe Mg polyhedra, stereochemistry which on par with literature. Both liquid state appeared to consist same fundamental Si-O, Fe-O Mg-O clusters, only relative number each varying two. Transition from involved three-fold decrease in...
High resolution X-ray diffraction (XRD), neutron (ND) and reverse Monte Carlo (RMC) modelling of a rapidly quenched multi-component oxide glass reveals local atomic order largely made up by interactions between Si, Fe Mg polyhedra, the stereochemistry which is in close agreement with literature data. Overall, was found to consist small number basic Si–O, Fe–O Mg–O clusters. A superposition ND dataset promotes an RMC supercell higher fraction uncoordinated oxygens, more pronounced Fe–Al...
Synchrotron X-ray diffraction measurements have been conducted on aqueous mixtures of propan-2-ol (a.k.a. isopropanol, or 2-propanol), for alcohol contents between 10 and 90 mol%, from room temperature down to 230 K. Molecular dynamics simulations, by using an all-atom parametrization the molecule well-known TIP4P/2005 water model, were able provide semi-quantitative descriptions measured total structure factors. Various quantities related hydrogen bonding, like bond numbers, size...
This study examined the clustering behavior of monohydroxy alcohols, where hydrogen-bonded clusters up to a hundred molecules on nanoscale can form. By performing X-ray diffraction experiments at different temperatures and under high pressure, we investigated how these conditions affect ability alcohols form clusters. The pioneering high-pressure experiment performed liquid contributes emerging knowledge in this field. Implementation molecular dynamics simulations yielded excellent agreement...
High-energy x-ray and neutron diffraction measurements on polycrystalline La2/3 − xLi3xTiO3 (0.075 < x 0.165) were performed. The total scattering structure factors analysed by the reverse Monte Carlo (RMC) modelling technique, resulting in three-dimensional particle configurations. These configurations then used for revealing distributions of La Li ions to understand relationship between these ionic conduction. An alternating arrangement La-rich La-poor layers along c-axis was found = 0.075...
The liquid, plastic crystalline and ordered phases of CBr$_4$ were studied using neutron powder diffraction. measured total scattering differential cross-sections modelled by Reverse Monte Carlo simulation techniques (RMC++ RMCPOW). Following successful simulations, the single crystal diffraction pattern phase, as well partial radial distribution functions orientational correlations for all three have been calculated from atomic coordinates ('particle configurations'). pattern, a...
Analyses of the intermolecular structure molecular liquids containing slightly distorted tetrahedral molecules CXY3-type are described. The process is composed determination several different distance-dependent orientational correlation functions, including ones that introduced here. As a result, complete classification could be provided for CXY3 liquids, namely liquid chloroform, bromoform, and methyl-iodide. In present work, calculations have been conducted on particle configurations...
Aqueous mixtures of 1-propanol have been investigated by high-energy synchrotron X-ray diffraction upon cooling. weighted total scattering structure factors 6 mixtures, from 8 mol% to 89 alcohol content, as well that pure are reported room temperature down the freezing points liquids. Molecular dynamics simulations performed, in order interpret measured data. The all atom OPLS-AA potential model was used for 1-propanol, combined with both SPC/E and TIP4P/2005 water models: combinations...
Neutron and x-ray diffraction results obtained for liquid CO(2) have been modelled by means of the reverse Monte Carlo method. Partial pair correlation functions, centre-centre functions relative orientations molecular axes as a function distances between centres calculated from models. It was found that well defined orientational correlations exist in state. Close to critical point, these seem disappear, but further away high density supercritical state, they reappear. Using large particle...
The method of Rey [Rey, J. Chem. Phys. 126, 164506 (2007)] for describing how molecules orient toward each other in systems with perfect tetrahedral is extended to the case distorted c2v symmetry by means introducing 28 subgroups. Additionally, original analysis developed molecules, based on six groups, adapted imperfect shape. Deriving orientational correlation functions have been complemented detailed analyses dipole-dipole correlations. This way, (up now) most complete structure...
The structure of a multicomponent metallic glass, Mg65Cu20Y10Ni5, was investigated by the combined methods neutron diffraction (ND), reverse Monte Carlo modeling (RMC) and high-resolution transmission electron microscopy (HRTEM). RMC method, based on results ND measurements, used to develop realistic model quaternary alloy in glassy state. calculated consists random packing atoms which some ordered regions can be indicated. amorphous also described peak values partial pair correlation...